NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
512533 |
2l94   |
17436 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l94
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 30
_Stereo_assign_list.Swap_count 18
_Stereo_assign_list.Swap_percentage 60.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 0.483
_Stereo_assign_list.Total_e_high_states 73.501
_Stereo_assign_list.Crit_abs_e_diff 0.100
_Stereo_assign_list.Crit_rel_e_diff 0.000
_Stereo_assign_list.Crit_mdls_favor_pct 75.0
_Stereo_assign_list.Crit_sing_mdl_viol 1.000
_Stereo_assign_list.Crit_multi_mdl_viol 0.500
_Stereo_assign_list.Crit_multi_mdl_pct 50.0
_Stereo_assign_list.Details
;
Description of the tags in this list:
* 1 * NMR-STAR 3 administrative tag
* 2 * NMR-STAR 3 administrative tag
* 3 * NMR-STAR 3 administrative tag
* 4 * Number of triplets (atom-group pair and pseudo)
* 5 * Number of triplets that were swapped
* 6 * Percentage of triplets that were swapped
* 7 * Number of deassigned triplets
* 8 * Percentage of deassigned triplets
* 9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag
Description of the tags in the table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Name of pseudoatom representing the triplet
* 5 * Ordinal number of assignment (1 is assigned first)
* 6 * 'yes' if assignment state is swapped with respect to restraint file
* 7 * Percentage of models in which the assignment with the lowest
overall energy is favoured
* 8 * Percentage of difference between lowest and highest overall energy
with respect to the highest overall energy
* 9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;
loop_
_Stereo_assign.Entity_assembly_ID
_Stereo_assign.Comp_index_ID
_Stereo_assign.Comp_ID
_Stereo_assign.Pseudo_Atom_ID
_Stereo_assign.Num
_Stereo_assign.Swapped
_Stereo_assign.Models_favoring_pct
_Stereo_assign.Energy_difference_pct
_Stereo_assign.Energy_difference
_Stereo_assign.Energy_high_state
_Stereo_assign.Energy_low_state
_Stereo_assign.Constraint_count
_Stereo_assign.Constraint_ambi_count
_Stereo_assign.Deassigned
_Stereo_assign.Violation_max
_Stereo_assign.Single_mdl_crit_count
_Stereo_assign.Multi_mdl_crit_count
1 1 G Q2 29 no 100.0 98.8 4.704 4.763 0.059 2 0 no 0.235 0 0
1 2 G Q2 27 no 100.0 99.9 2.438 2.441 0.003 3 0 no 0.059 0 0
1 3 G Q2 28 no 100.0 99.6 2.055 2.062 0.008 2 0 no 0.096 0 0
1 4 A Q6 11 yes 100.0 99.9 1.994 1.996 0.002 4 0 no 0.051 0 0
1 5 A Q6 10 yes 100.0 99.8 3.424 3.430 0.005 4 0 no 0.082 0 0
1 6 G Q2 4 no 100.0 99.4 2.131 2.143 0.012 5 0 no 0.118 0 0
1 7 A Q6 30 yes 100.0 100.0 2.528 2.529 0.001 1 0 no 0.058 0 0
1 9 C Q4 26 yes 100.0 96.0 3.037 3.163 0.127 3 0 no 0.338 0 0
1 11 G Q2 25 no 100.0 99.9 2.801 2.803 0.002 3 0 no 0.058 0 0
1 12 G Q2 24 no 100.0 99.8 2.082 2.086 0.004 3 0 no 0.070 0 0
1 13 C Q4 23 yes 100.0 99.9 2.324 2.327 0.002 3 0 no 0.052 0 0
1 14 C Q4 3 yes 100.0 99.5 2.284 2.296 0.012 5 0 no 0.106 0 0
1 17 C Q4 22 yes 100.0 98.8 2.237 2.265 0.028 3 0 no 0.152 0 0
1 18 C Q4 9 yes 100.0 99.6 2.343 2.353 0.010 4 0 no 0.100 0 0
1 19 C Q4 21 yes 100.0 99.8 2.243 2.249 0.006 3 0 no 0.063 0 0
1 24 G Q2 20 no 100.0 99.8 2.113 2.117 0.004 3 0 no 0.069 0 0
1 25 G Q2 19 no 100.0 99.6 2.076 2.084 0.007 3 0 no 0.093 0 0
1 26 G Q2 18 no 100.0 99.9 2.841 2.845 0.004 3 0 no 0.071 0 0
1 27 A Q6 2 yes 100.0 98.7 1.367 1.385 0.018 5 0 no 0.143 0 0
1 28 A Q6 8 yes 100.0 99.3 1.357 1.367 0.010 4 0 no 0.122 0 0
1 29 G Q2 1 no 100.0 99.8 2.747 2.752 0.005 6 0 no 0.081 0 0
1 30 G Q2 17 no 100.0 99.7 2.537 2.545 0.009 3 0 no 0.101 0 0
1 31 C Q4 7 yes 100.0 99.4 2.087 2.099 0.013 4 0 no 0.135 0 0
1 32 C Q4 6 yes 100.0 99.7 2.603 2.609 0.007 4 0 no 0.110 0 0
1 33 A Q6 16 yes 100.0 99.9 1.598 1.599 0.001 3 0 no 0.073 0 0
1 34 G Q2 15 no 100.0 99.9 3.184 3.189 0.005 3 0 no 0.078 0 0
1 40 C Q4 5 yes 100.0 98.9 2.347 2.373 0.026 4 0 no 0.153 0 0
1 43 C Q4 14 yes 100.0 99.7 2.264 2.271 0.007 3 0 no 0.086 0 0
1 44 C Q4 13 yes 100.0 96.4 2.069 2.146 0.077 3 0 no 0.257 0 0
1 45 C Q4 12 yes 100.0 99.7 3.203 3.214 0.010 3 0 no 0.092 0 0
stop_
save_
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